2-{1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl}acetic acid

• ChemBase ID: 700831
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: c1(c2c(ccc1OC)cccc2)CN1CC(CC(=O)O)CC1
• Canonical SMILES: COc1ccc2c(c1CN1CCC(C1)CC(=O)O)cccc2
• InChI: InChI=1S/C18H21NO3/c1-22-17-7-6-14-4-2-3-5-15(14)16(17)12-19-9-8-13(11-19)10-18(20)21/h2-7,13H,8-12H2,1H3,(H,20,21)
• InChIKey: UNJJTSXAPKVESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl}acetic acid
• IUPAC Traditional name: {1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl}acetic acid
• Synonyms: {1-[(2-methoxy-1-naphthyl)methyl]pyrrolidin-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7819328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09573605
• LogD (pH = 7.4): -0.09086682
• Log P: -0.08985877
• Molar Refractivity: 85.7931 cm^3
• Polarizability: 34.554993 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -5.78
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5